============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 8 1.040 3.730 2.707 -2.309 -99.200 -91.000 TRP6 8 1.020 5.476 1.679 -1.021 -99.200 -91.000 TYR 13 0.840 6.111 -4.466 1.391 -99.200 -91.000 PHE 14 1.000 -0.163 -4.057 3.722 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA10 CYS 1 HA 0.01 -0.08 0.17 -0.75 4.58 3.93 1imwA10 CYS 1 HB2 0.01 0.02 -0.06 -0.04 2.97 2.90 1imwA10 CYS 1 HB3 -0.01 -0.04 -0.04 -0.04 2.97 2.84 1imwA10 ARG 2 H 0.01 0.06 0.05 -0.55 8.46 8.04 1imwA10 ARG 2 HA 0.01 -0.00 0.42 -0.75 4.34 4.02 1imwA10 ARG 2 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1imwA10 ARG 2 HB3 0.01 -0.02 0.11 -0.04 1.80 1.87 1imwA10 ARG 2 HG2 0.01 -0.03 0.02 -0.04 1.67 1.62 1imwA10 ARG 2 HG3 0.01 0.16 -0.10 -0.04 1.67 1.70 1imwA10 ARG 2 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1imwA10 ARG 2 HD3 0.01 -0.13 0.13 -0.04 3.22 3.19 1imwA10 ALA 3 H 0.01 0.05 0.20 -0.55 8.40 8.11 1imwA10 ALA 3 HA 0.02 0.07 0.31 -0.75 4.34 3.98 1imwA10 ALA 3 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 1imwA10 GLY 4 H 0.04 0.24 0.25 -0.55 8.43 8.42 1imwA10 GLY 4 HA2 0.03 0.09 0.33 -0.51 4.01 3.95 1imwA10 GLY 4 HA3 0.02 0.14 0.44 -0.51 4.01 4.10 1imwA10 PRO 5 HA 0.13 0.10 0.44 -0.51 4.44 4.60 1imwA10 PRO 5 HB2 0.08 0.03 0.04 -0.04 2.28 2.39 1imwA10 PRO 5 HB3 0.10 0.06 0.11 -0.04 2.02 2.26 1imwA10 PRO 5 HG2 0.04 0.08 0.09 -0.04 2.03 2.20 1imwA10 PRO 5 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 1imwA10 PRO 5 HD2 0.03 0.14 0.20 -0.04 3.68 4.01 1imwA10 PRO 5 HD3 0.04 0.16 0.21 -0.04 3.65 4.02 1imwA10 LEU 6 H 0.01 0.16 -0.36 -0.55 8.37 7.63 1imwA10 LEU 6 HA -0.37 0.14 0.65 -0.75 4.35 4.02 1imwA10 LEU 6 HB2 -0.11 0.08 0.03 -0.04 1.64 1.59 1imwA10 LEU 6 HB3 -0.33 -0.02 0.13 -0.04 1.64 1.37 1imwA10 LEU 6 HG 0.00 -0.04 -0.08 -0.04 1.64 1.48 1imwA10 LEU 6 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 1imwA10 LEU 6 HD23 0.04 0.04 -0.16 -0.04 0.89 0.77 1imwA10 GLN 7 H 0.04 0.45 -0.31 -0.55 8.47 8.11 1imwA10 GLN 7 HA -0.07 0.18 0.37 -0.75 4.36 4.09 1imwA10 GLN 7 HB2 0.04 -0.14 0.18 -0.04 2.15 2.18 1imwA10 GLN 7 HB3 0.10 -0.02 0.12 -0.04 2.02 2.18 1imwA10 GLN 7 HG2 0.03 -0.03 -0.19 -0.04 2.40 2.17 1imwA10 GLN 7 HG3 0.01 0.19 -0.14 -0.04 2.39 2.40 1imwA10 GLN 7 HE21 0.02 0.58 0.03 -0.04 6.97 7.56 1imwA10 GLN 7 HE22 0.02 -0.09 0.03 -0.04 7.69 7.61 1imwA10 TRP 8 H 0.27 0.17 -0.04 -0.55 7.97 7.83 1imwA10 TRP 8 HA -0.02 0.10 0.40 -0.75 4.62 4.34 1imwA10 TRP 8 HB2 -0.01 0.05 0.02 -0.04 3.23 3.26 1imwA10 TRP 8 HB3 -0.01 0.04 0.11 -0.04 3.23 3.33 1imwA10 TRP 8 HD1 -0.01 0.02 0.10 -0.04 7.22 7.29 1imwA10 TRP 8 HE1 -0.01 0.25 0.19 -0.04 10.20 10.59 1imwA10 TRP 8 HE3 0.05 0.01 -0.23 -0.04 7.59 7.38 1imwA10 TRP 8 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.41 1imwA10 TRP 8 HZ3 0.18 0.03 -0.05 -0.04 7.13 7.25 1imwA10 TRP 8 HH2 0.01 0.02 -0.01 -0.04 7.19 7.16 1imwA10 LEU 9 H -1.62 0.03 -0.50 -0.55 8.37 5.74 1imwA10 LEU 9 HA -0.80 0.06 0.33 -0.75 4.35 3.19 1imwA10 LEU 9 HB2 -2.11 -0.07 0.08 -0.04 1.64 -0.49 1imwA10 LEU 9 HB3 -0.91 0.11 0.05 -0.04 1.64 0.86 1imwA10 LEU 9 HG -1.43 -0.00 0.02 -0.04 1.64 0.19 1imwA10 LEU 9 HD13 -0.48 0.01 -0.00 -0.04 0.93 0.41 1imwA10 LEU 9 HD23 -0.87 -0.00 -0.03 -0.04 0.89 -0.06 1imwA10 CYS 10 H -0.52 0.56 -0.09 -0.55 8.50 7.90 1imwA10 CYS 10 HA -0.71 -0.03 0.37 -0.75 4.58 3.46 1imwA10 CYS 10 HB2 -0.13 0.03 0.11 -0.04 2.97 2.94 1imwA10 CYS 10 HB3 -0.12 0.13 0.17 -0.04 2.97 3.10 1imwA10 GLU 11 H -0.14 0.63 -0.09 -0.55 8.60 8.45 1imwA10 GLU 11 HA -0.03 0.03 0.37 -0.75 4.29 3.91 1imwA10 GLU 11 HB2 -0.00 0.01 0.14 -0.04 2.09 2.20 1imwA10 GLU 11 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 1imwA10 GLU 11 HG2 -0.02 0.08 0.04 -0.04 2.34 2.40 1imwA10 GLU 11 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.20 1imwA10 LYS 12 H -0.07 0.53 -0.10 -0.55 8.42 8.23 1imwA10 LYS 12 HA -0.06 0.02 0.27 -0.75 4.32 3.80 1imwA10 LYS 12 HB2 0.05 -0.00 0.13 -0.04 1.87 2.00 1imwA10 LYS 12 HB3 0.02 -0.02 0.15 -0.04 1.79 1.90 1imwA10 LYS 12 HG2 -0.41 0.01 -0.15 -0.04 1.46 0.87 1imwA10 LYS 12 HG3 -0.11 -0.01 0.03 -0.04 1.46 1.33 1imwA10 LYS 12 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1imwA10 LYS 12 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 1imwA10 LYS 12 HE2 0.37 0.02 -0.06 -0.04 2.99 3.28 1imwA10 LYS 12 HE3 -0.17 -0.00 -0.04 -0.04 2.99 2.73 1imwA10 TYR 13 H -0.06 0.51 0.02 -0.55 8.29 8.21 1imwA10 TYR 13 HA -0.04 0.08 0.47 -0.75 4.56 4.32 1imwA10 TYR 13 HB2 -0.66 0.09 0.13 -0.04 3.06 2.58 1imwA10 TYR 13 HB3 0.03 -0.02 -0.02 -0.04 2.98 2.92 1imwA10 TYR 13 HD2 -0.15 0.06 0.06 -0.04 7.15 7.08 1imwA10 TYR 13 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.85 1imwA10 PHE 14 H -0.26 0.26 0.07 -0.55 8.34 7.86 1imwA10 PHE 14 HA 0.02 0.07 0.46 -0.75 4.62 4.42 1imwA10 PHE 14 HB2 -0.02 0.11 0.13 -0.04 3.15 3.33 1imwA10 PHE 14 HB3 -0.02 -0.04 0.06 -0.04 3.06 3.02 1imwA10 PHE 14 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 1imwA10 PHE 14 HE2 -0.15 -0.02 -0.06 -0.04 7.38 7.11 1imwA10 PHE 14 HZ -0.20 -0.04 -0.06 -0.04 7.32 6.98 1imwA10 GLY 15 H 0.04 0.48 -0.02 -0.55 8.43 8.39 1imwA10 GLY 15 HA2 0.05 0.00 0.35 -0.51 4.01 3.91 1imwA10 GLY 15 HA3 0.02 0.07 0.22 -0.51 4.01 3.81